210 significant shell pairs computed in 0.000105 seconds 0 Computed Electron repulsion integrals Integrals in parallel in 3.522290 seconds ****************************************************************************************** * QuAcK QuAcK QuAcK * * __ __ __ __ __ __ __ __ __ * * <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ * * ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / * *|--------------------------------------------------------------------------------------|* ****************************************************************************************** ---------------------- Number of atoms 2 ---------------------- ---------------------- Number of spin-up electron 2 Number of spin-down electron 0 Total number of electron 2 ---------------------- ---------------------- Number of core electron 0 Number of Rydberg electron 0 ---------------------- ------------------ Molecular geometry ------------------ Atom n. 1 Z = 1.0000000000 Atom coordinates: 0.0000000000 0.0000000000 0.0000000000 Atom n. 2 Z = 1.0000000000 Atom coordinates: 0.0000000000 0.0000000000 1.5117809004 ------------------ Nuclear repulsion energy = 0.6614715133 ------------------ Gaussian basis set ------------------ Atom n. 1 number of shells 10 ------------------ s-type shell with K = 6 Exponents Contraction 82.6400000000 0.0020060000 12.4100000000 0.0153430000 2.8240000000 0.0755790000 0.7977000000 0.2568750000 0.2581000000 0.4973680000 0.0898900000 0.2961330000 s-type shell with K = 1 Exponents Contraction 0.7977000000 1.0000000000 s-type shell with K = 1 Exponents Contraction 0.2581000000 1.0000000000 s-type shell with K = 1 Exponents Contraction 0.0898900000 1.0000000000 p-type shell with K = 1 Exponents Contraction 2.2920000000 1.0000000000 p-type shell with K = 1 Exponents Contraction 0.8380000000 1.0000000000 p-type shell with K = 1 Exponents Contraction 0.2920000000 1.0000000000 d-type shell with K = 1 Exponents Contraction 2.0620000000 1.0000000000 d-type shell with K = 1 Exponents Contraction 0.6620000000 1.0000000000 f-type shell with K = 1 Exponents Contraction 1.3970000000 1.0000000000 ------------------ Atom n. 2 number of shells 10 ------------------ s-type shell with K = 6 Exponents Contraction 82.6400000000 0.0020060000 12.4100000000 0.0153430000 2.8240000000 0.0755790000 0.7977000000 0.2568750000 0.2581000000 0.4973680000 0.0898900000 0.2961330000 s-type shell with K = 1 Exponents Contraction 0.7977000000 1.0000000000 s-type shell with K = 1 Exponents Contraction 0.2581000000 1.0000000000 s-type shell with K = 1 Exponents Contraction 0.0898900000 1.0000000000 p-type shell with K = 1 Exponents Contraction 2.2920000000 1.0000000000 p-type shell with K = 1 Exponents Contraction 0.8380000000 1.0000000000 p-type shell with K = 1 Exponents Contraction 0.2920000000 1.0000000000 d-type shell with K = 1 Exponents Contraction 2.0620000000 1.0000000000 d-type shell with K = 1 Exponents Contraction 0.6620000000 1.0000000000 f-type shell with K = 1 Exponents Contraction 1.3970000000 1.0000000000 ------------------ Number of shells 20 ------------------ ------------------ Number of basis functions 70 ------------------ Scaling integrals by 1.0000000000000000 Total CPU time for reading integrals = 1.195 seconds Lowdin orthogonalization ************************************************ * Unrestricted Hartree-Fock calculation * ************************************************ ---------------------------------------------------------- | # | E(UHF) | Ex(UHF) | Conv | ---------------------------------------------------------- | 1 | -0.7714692823 | -0.7464020323 | 1.000000 | | 2 | -0.8011384847 | -0.6768079876 | 0.014869 | | 3 | -0.8044936099 | -0.6543981940 | 0.006124 | | 4 | -0.8050988936 | -0.6465369252 | 0.003599 | | 5 | -0.8052469027 | -0.6434900427 | 0.002106 | | 6 | -0.8052881590 | -0.6422044946 | 0.001231 | | 7 | -0.8053003510 | -0.6416283431 | 0.000719 | | 8 | -0.8053040823 | -0.6413600517 | 0.000420 | | 9 | -0.8053052540 | -0.6412322534 | 0.000245 | | 10 | -0.8053056295 | -0.6411705845 | 0.000143 | | 11 | -0.8053057517 | -0.6411406098 | 0.000083 | | 12 | -0.8053057920 | -0.6411259815 | 0.000049 | | 13 | -0.8053058054 | -0.6411188268 | 0.000028 | | 14 | -0.8053058099 | -0.6411153230 | 0.000017 | | 15 | -0.8053058114 | -0.6411136061 | 0.000010 | | 16 | -0.8053058119 | -0.6411127644 | 0.000006 | | 17 | -0.8053058121 | -0.6411123517 | 0.000003 | | 18 | -0.8053058122 | -0.6411121493 | 0.000002 | | 19 | -0.8053058122 | -0.6411120501 | 0.000001 | | 20 | -0.8053058122 | -0.6411120014 | 0.000001 | | 21 | -0.8053058122 | -0.6411119775 | 0.000000 | | 22 | -0.8053058122 | -0.6411119658 | 0.000000 | | 23 | -0.8053058122 | -0.6411119601 | 0.000000 | | 24 | -0.8053058122 | -0.6411119573 | 0.000000 | ---------------------------------------------------------- ------------------------------------------------- Summary ------------------------------------------------- One-electron energy: -1.8365909054 au One-electron a energy: -1.8365909054 au One-electron b energy: 0.0000000000 au Kinetic energy: 1.1805263820 au Kinetic a energy: 1.1805263820 au Kinetic b energy: 0.0000000000 au Potential energy: -3.0171172874 au Potential a energy: -3.0171172874 au Potential b energy: 0.0000000000 au ------------------------------------------------- Two-electron energy: 0.3698135799 au Two-electron aa energy: 0.3698135799 au Two-electron ab energy: 0.0000000000 au Two-electron bb energy: 0.0000000000 au Hartree energy: 1.0109255371 au Hartree aa energy: 1.0109255371 au Hartree ab energy: 0.0000000000 au Hartree bb energy: 0.0000000000 au Exchange energy: -0.6411119573 au Exchange a energy: -0.6411119573 au Exchange b energy: 0.0000000000 au ------------------------------------------------- Electronic energy: -1.4667773255 au Nuclear repulsion: 0.6614715133 au UHF energy: -0.8053058122 au ------------------------------------------------- UHF HOMO a energy: -6.241251 eV UHF LUMO a energy: 4.311404 eV UHF HOMOa-LUMOa gap: 10.552656 eV ------------------------------------------------- UHF HOMO b energy: 0.000000 eV UHF LUMO b energy: -3.019800 eV UHF HOMOb-LUMOb gap : 0.000000 eV ------------------------------------------------- S (exact) : 3.000000 S : 3.000000 (exact) : 2.000000 : 2.000000 ------------------------------------------------- Dipole moment (Debye) X Y Z Tot. 0.000000 0.000000 0.000000 0.000000 ------------------------------------------------- ----------------------------------------- UHF spin-up orbital coefficients ----------------------------------------- 1 2 3 4 5 1 0.90997816 -0.59477000 0.01099520 0.11779472 0.00000004 2 -0.00207100 -0.09617920 -0.13158416 -0.96355828 -0.00000014 3 -0.20030550 -0.11359818 1.30432053 1.65224351 0.00000024 4 -0.21848174 -1.11366823 -1.05806352 -3.66636977 -0.00000048 5 -0.00000000 0.00000002 0.00000000 -0.00000012 -0.40611639 6 0.00000001 -0.00000013 -0.00000000 0.00000060 -0.11829781 7 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4.12666030 32 4.31865273 33 4.71390831 34 4.71390831 35 4.87567933 36 5.55248858 37 5.55248858 38 5.90747311 39 5.90747311 40 6.51364943 41 6.51364943 42 7.25865487 43 7.25865487 44 7.30464629 45 7.30464629 46 7.47326042 47 7.58681294 48 7.58681294 49 7.58837673 50 7.84546988 51 7.84546988 52 8.18988870 53 8.18988870 54 8.52214019 55 8.67728167 56 8.67728167 57 9.28906786 58 9.34164068 59 9.62456816 60 9.62456816 61 9.65889435 62 9.65889435 63 9.71119856 64 11.85265936 65 11.94411657 66 11.94411657 67 12.15811779 68 15.08465932 69 24.53935974 70 25.53948321 --------------------------------------- UHF spin-down orbital energies --------------------------------------- 1 1 -0.11097560 2 0.16348849 3 0.23087431 4 0.43840942 5 0.43840942 6 0.50271390 7 0.74500446 8 0.74500446 9 0.75071680 10 1.03189016 11 1.06634354 12 1.31685485 13 1.64202721 14 1.64202721 15 1.85067264 16 1.85067264 17 2.02152486 18 2.14220593 19 2.14220593 20 2.42299929 21 2.42299929 22 2.46686670 23 2.46686670 24 2.57550155 25 2.85857687 26 3.18771867 27 3.18771867 28 3.20661741 29 3.38183771 30 4.17997011 31 4.17997011 32 4.38158685 33 4.76243735 34 4.76243735 35 4.93412581 36 5.58610034 37 5.58610034 38 5.94921732 39 5.94921732 40 6.54354175 41 6.54354175 42 7.31413713 43 7.31413713 44 7.33944198 45 7.33944198 46 7.50412406 47 7.61894876 48 7.61894876 49 7.63802317 50 7.89181916 51 7.89181916 52 8.22462160 53 8.22462160 54 8.57046176 55 8.71920344 56 8.71920344 57 9.34403775 58 9.40041055 59 9.67204809 60 9.67204809 61 9.70440135 62 9.70440135 63 9.77397602 64 11.89980161 65 11.98123353 66 11.98123353 67 12.17146366 68 15.12437611 69 24.55576249 70 25.55695260 Total CPU time for UHF = 1.897 seconds AO to MO transformation... Please be patient Total CPU time for AO to MO transformation = 14.986 seconds ************************************************ | One-shot G0W0 calculation | | *** Unrestricted version *** | ************************************************ Tamm-Dancoff approximation activated! ------------------------------------------------------------- RPA@UHF calculation: spin-conserved manifold ------------------------------------------------------------- | State | Excitation energy (au) | Excitation energy (eV) | ------------------------------------------------------------- | 1 | 0.409925 | 11.154628 | | 2 | 0.607699 | 16.536337 | | 3 | 0.615763 | 16.755764 | | 4 | 0.615763 | 16.755764 | | 5 | 0.947334 | 25.778267 | | 6 | 0.953495 | 25.945929 | | 7 | 0.953495 | 25.945929 | | 8 | 1.050819 | 28.594232 | | 9 | 1.192539 | 32.450641 | | 10 | 1.238499 | 33.701263 | | 11 | 1.284991 | 34.966379 | | 12 | 1.285827 | 34.989148 | | 13 | 1.285827 | 34.989148 | | 14 | 1.469674 | 39.991860 | | 15 | 1.548329 | 42.132177 | | 16 | 1.564973 | 42.585078 | | 17 | 1.564973 | 42.585078 | | 18 | 1.804357 | 49.099057 | | 19 | 1.804357 | 49.099057 | | 20 | 1.875412 | 51.032559 | ------------------------------------------------------------- *** Quasiparticle energies obtained by linearization *** -------------------------------------------------------------------------------------------------------------------------------- Unrestricted one-shot G0W0 calculation (eV) -------------------------------------------------------------------------------------------------------------------------------- | | e_HF | Sig_c | Z | e_QP | | #| up dw | up dw | up dw | up dw | -------------------------------------------------------------------------------------------------------------------------------- | 1| -23.608653 -3.019800| 1.085491 -2.001674| 0.901678 0.945584| -22.629889 -4.912551| | 2| -6.241251 4.448748| -0.166090 -0.591977| 0.965935 0.969367| -6.401684 3.874905| | 3| 4.311404 6.282410| -0.188622 -0.860921| 0.990914 0.955915| 4.124496 5.459443| | 4| 8.919399 11.929728| -0.330646 -0.965861| 0.980489 0.962100| 8.595204 11.000473| | 5| 9.961163 11.929728| -0.656665 -0.965861| 0.975384 0.962100| 9.320662 11.000473| | 6| 9.961163 13.679542| -0.656665 -1.690495| 0.975384 0.921305| 9.320662 12.122081| | 7| 17.768386 20.272604| -0.571902 -0.822548| 0.968181 0.914318| 17.214682 19.520534| | 8| 18.589270 20.272604| -0.679663 -0.822548| 0.907582 0.914318| 17.972419 19.520534| | 9| 18.589270 20.428045| -0.679663 -1.055496| 0.907582 0.918414| 17.972419 19.458662| | 10| 25.995887 28.079161| -0.831844 -1.042718| 0.931537 0.818359| 25.220993 27.225844| | 11| 27.913665 29.016686| -1.206693 -0.483939| 0.544585 0.401628| 27.256518 28.822322| | 12| 32.731245 35.833446| -0.932129 -1.423588| 0.870002 0.780844| 31.920290 34.721845| | 13| 42.524374 44.681836| -0.903158 -1.043139| 0.848036 0.815153| 41.758463 43.831518| | 14| 42.524374 44.681836| -0.903158 -1.043139| 0.848036 0.815153| 41.758463 43.831518| | 15| 49.108541 50.359367| -0.269722 -0.233301| 0.799285 0.752162| 48.892957 50.183887| | 16| 49.108541 50.359367| -0.269722 -0.233301| 0.799285 0.752162| 48.892957 50.183887| | 17| 52.406450 55.008493| -1.739858 -1.330032| 0.554964 0.288086| 51.440892 54.625329| | 18| 56.510405 58.292393| -1.538240 -1.631050| 0.802056 0.805359| 55.276650 56.978812| | 19| 56.510405 58.292393| -1.538240 -1.631050| 0.802056 0.805359| 55.276650 56.978812| | 20| 64.417743 65.933169| -1.210855 -1.187017| 0.905012 0.828638| 63.321905 64.949561| | 21| 64.417743 65.933169| -1.210855 -1.187017| 0.905012 0.828638| 63.321905 64.949561| | 22| 66.051086 67.126862| -1.043459 -1.071141| 0.914537 0.909912| 65.096804 66.152218| | 23| 66.051086 67.126862| -1.043459 -1.071141| 0.914537 0.909912| 65.096804 66.152218| | 24| 68.332423 70.082967| -0.901199 -1.676057| 0.393215 0.596531| 67.978058 69.083147| | 25| 75.932777 77.785839| -4.356929 -4.103254| 0.277886 0.327137| 74.722048 76.443510| | 26| 85.339024 86.742243| -0.692717 -2.138331| 0.186805 0.299257| 85.209621 86.102333| | 27| 85.835816 86.742243| -1.613486 -2.138331| 0.665008 0.299257| 84.762835 86.102333| | 28| 85.835816 87.256504| -1.613486 1.404086| 0.665008 0.082430| 84.762835 87.372243| | 29| 90.614502 92.024492| -0.738414 -0.908222| 0.148377 0.109628| 90.504939 91.924925| | 30| 112.292146 113.742780| -0.954839 -0.643038| 0.484830 0.406066| 111.829211 113.481664| | 31| 112.292146 113.742780| -0.954839 -0.643038| 0.484830 0.406066| 111.829211 113.481664| | 32| 117.516526 119.229051| -2.321182 -2.161907| 0.368003 0.441156| 116.662324 118.275313| | 33| 128.271979 129.592521| -1.173794 -1.198102| 0.795314 0.833949| 127.338443 128.593366| | 34| 128.271979 129.592521| -1.173794 -1.198102| 0.795314 0.833949| 127.338443 128.593366| | 35| 132.673992 134.264402| -1.499875 -1.518611| 0.707647 0.764512| 131.612610 133.103405| | 36| 151.090910 152.005533| -0.620005 -0.618413| 0.866841 0.854352| 150.553464 151.477190| | 37| 151.090910 152.005533| -0.620005 -0.618413| 0.866841 0.854352| 150.553464 151.477190| | 38| 160.750531 161.886449| -1.419526 -1.449058| 0.855054 0.857017| 159.536761 160.644581| | 39| 160.750531 161.886449| -1.419526 -1.449058| 0.855054 0.857017| 159.536761 160.644581| | 40| 177.245429 178.058841| 0.997821 1.780643| 0.114321 0.080553| 177.359500 178.202277| | 41| 177.245429 178.058841| 0.997821 1.780643| 0.114321 0.080553| 177.359500 178.202277| | 42| 197.518060 199.027809| -0.932308 -1.055291| 0.708773 0.739216| 196.857265 198.247721| | 43| 197.518060 199.027809| -0.932308 -1.055291| 0.708773 0.739216| 196.857265 198.247721| | 44| 198.769550 199.716389| -3.055190 -2.707557| 0.103365 0.410005| 198.453749 198.606278| | 45| 198.769550 199.716389| -3.055190 -2.707557| 0.103365 0.410005| 198.453749 198.606278| | 46| 203.357774 204.197617| -1.495430 -1.469851| 0.879523 0.875709| 202.042509 202.910455| | 47| 206.447696 207.322156| -1.635116 -1.416671| 0.209444 0.490292| 206.105231 206.627574| | 48| 206.447696 207.322156| -1.635116 -1.416671| 0.209444 0.490292| 206.105231 206.627574| | 49| 206.490248 207.841197| -1.399941 -1.327001| 0.799131 0.730549| 205.371512 206.871757| | 50| 213.486109 214.747338| -2.185343 -2.313701| 0.550602 0.476477| 212.282856 213.644913| | 51| 213.486109 214.747338| -2.185343 -2.313701| 0.550602 0.476477| 212.282856 213.644913| | 52| 222.858223 223.803353| -4.976683 -4.924866| 0.260368 0.247720| 221.562453 222.583364| | 53| 222.858223 223.803353| -4.976683 -4.924866| 0.260368 0.247720| 221.562453 222.583364| | 54| 231.899247 233.214143| -2.387493 -2.398005| 0.598991 0.690197| 230.469159 231.559047| | 55| 236.120861 237.261611| -1.921224 -1.993397| 0.695335 0.691994| 234.784967 235.882191| | 56| 236.120861 237.261611| -1.921224 -1.993397| 0.695335 0.691994| 234.784967 235.882191| | 57| 252.768411 254.264218| -2.533468 -2.659778| 0.881049 0.866267| 250.536303 251.960139| | 58| 254.198991 255.798200| -3.036914 -3.649964| 0.783822 0.395560| 251.818589 254.354419| | 59| 261.897839 263.189834| -1.908061 -2.029445| 0.797956 0.807277| 260.375291 261.551510| | 60| 261.897839 263.189834| -1.908061 -2.029445| 0.797956 0.807277| 260.375291 261.551510| | 61| 262.831903 264.070211| -1.716574 -1.872565| 0.461215 0.418480| 262.040192 263.286581| | 62| 262.831903 264.070211| -1.716574 -1.872565| 0.461215 0.418480| 262.040192 263.286581| | 63| 264.255173 265.963434| -4.811793 -5.410396| 0.277572 0.222117| 262.919552 264.761695| | 64| 322.527289 323.810095| 0.460089 4.221507| 0.127501 0.041963| 322.585951 323.987243| | 65| 325.015967 326.025970| 0.179986 0.593671| 0.143916 0.095412| 325.041869 326.082614| | 66| 325.015967 326.025970| 0.179986 0.593671| 0.143916 0.095412| 325.041869 326.082614| | 67| 330.839236 331.202396| -1.379256 -0.881883| 0.212713 0.701758| 330.545850 330.583528| | 68| 410.474488 411.555237| -1.266134 -1.146388| 0.520197 0.585903| 409.815849 410.883564| | 69| 667.749991 668.196332| -1.575329 -1.570309| 0.926681 0.934199| 666.290163 666.729350| | 70| 694.964736 695.440103| -1.963383 -1.982588| 0.649875 0.650030| 693.688782 694.151360| -------------------------------------------------------------------------------------------------------------------------------- UG0W0 HOMO energy: 0.000000 eV UG0W0 LUMO energy: -4.912551 eV UG0W0 HOMO-LUMO gap : -4.912551 eV -------------------------------------------------------------------------------------------------------------------------------- RPA@UG0W0 total energy : -0.836541 au RPA@UG0W0 correlation energy: -0.031235 au GM@UG0W0 total energy : -0.864142 au GM@UG0W0 correlation energy: -0.058837 au -------------------------------------------------------------------------------------------------------------------------------- ------------------------------------------------------------- BSE@UGW calculation: spin-flip manifold ------------------------------------------------------------- | State | Excitation energy (au) | Excitation energy (eV) | ------------------------------------------------------------- | 1 | -0.342147 | -9.310290 | | 2 | 0.021556 | 0.586573 | | 3 | 0.132658 | 3.609802 | | 4 | 0.165866 | 4.513440 | | 5 | 0.305481 | 8.312548 | | 6 | 0.305481 | 8.312548 | | 7 | 0.365577 | 9.947853 | | 8 | 0.580287 | 15.790423 | | 9 | 0.617709 | 16.808714 | | 10 | 0.617709 | 16.808714 | | 11 | 0.674190 | 18.345655 | | 12 | 0.725194 | 19.733521 | | 13 | 0.838360 | 22.812930 | | 14 | 0.838360 | 22.812930 | | 15 | 0.900132 | 24.493827 | | 16 | 0.921625 | 25.078684 | | 17 | 0.969872 | 26.391563 | | 18 | 1.154900 | 31.426417 | | 19 | 1.197446 | 32.584160 | | 20 | 1.197446 | 32.584160 | ------------------------------------------------------------- ------------------------------------------------------------- Excitation n. 1: -9.310290 eV f = 0.0000 = 0.0290 ------------------------------------------------------------- 2A -> 1B = 0.987819 2A -> 3B = 0.125444 ------------------------------------------------------------- Excitation n. 2: 0.586573 eV f = 0.0000 = 1.9944 ------------------------------------------------------------- 1A -> 1B = 0.668025 1A -> 3B = 0.146689 2A -> 2B = -0.652703 2A -> 6B = -0.316363 ------------------------------------------------------------- Excitation n. 3: 3.609802 eV f = 0.0000 = 0.1382 ------------------------------------------------------------- 1A -> 1B = -0.662782 1A -> 3B = -0.175881 2A -> 2B = -0.721881 ------------------------------------------------------------- Excitation n. 4: 4.513440 eV f = 0.0000 = 0.9796 ------------------------------------------------------------- 2A -> 1B = 0.128950 2A -> 3B = -0.986377 ------------------------------------------------------------- Excitation n. 5: 8.312548 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 2A -> 4B = 0.997398 ------------------------------------------------------------- Excitation n. 6: 8.312548 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 2A -> 5B = -0.997398 ------------------------------------------------------------- Excitation n. 7: 9.947853 eV f = 0.0000 = 0.8805 ------------------------------------------------------------- 1A -> 1B = 0.233949 2A -> 2B = -0.223712 2A -> 6B = 0.942361 ------------------------------------------------------------- Excitation n. 8: 15.790423 eV f = 0.0000 = 0.7122 ------------------------------------------------------------- 1A -> 2B = -0.472871 1A -> 6B = -0.251326 2A -> 9B = 0.839486 ------------------------------------------------------------- Excitation n. 9: 16.808714 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 5B = -0.209178 2A -> 7B = 0.976118 ------------------------------------------------------------- Excitation n. 10: 16.808714 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 4B = -0.209178 2A -> 8B = -0.976118 ------------------------------------------------------------- Excitation n. 11: 18.345655 eV f = 0.0000 = 0.3023 ------------------------------------------------------------- 1A -> 2B = -0.779982 1A -> 6B = -0.307622 2A -> 9B = -0.534674 ------------------------------------------------------------- Excitation n. 12: 19.733521 eV f = 0.0000 = 1.0010 ------------------------------------------------------------- 1A -> 1B = 0.235604 1A -> 3B = -0.955333 1A -> 10B = -0.126628 ------------------------------------------------------------- Excitation n. 13: 22.812930 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 4B = 0.972246 2A -> 8B = -0.211547 ------------------------------------------------------------- Excitation n. 14: 22.812930 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 5B = 0.972246 2A -> 7B = 0.211547 ------------------------------------------------------------- Excitation n. 15: 24.493827 eV f = 0.0000 = 0.9981 ------------------------------------------------------------- 1A -> 2B = -0.312525 1A -> 6B = 0.610720 1A -> 12B = 0.135001 2A -> 10B = -0.705975 ------------------------------------------------------------- Excitation n. 16: 25.078684 eV f = 0.0000 = 0.9822 ------------------------------------------------------------- 1A -> 2B = 0.260070 1A -> 6B = -0.659762 2A -> 10B = -0.699406 ------------------------------------------------------------- Excitation n. 17: 26.391563 eV f = 0.0000 = 0.9980 ------------------------------------------------------------- 1A -> 9B = 0.172873 2A -> 11B = -0.980608 ------------------------------------------------------------- Excitation n. 18: 31.426417 eV f = 0.0000 = 0.9924 ------------------------------------------------------------- 1A -> 3B = 0.114289 1A -> 9B = 0.157836 1A -> 10B = -0.141420 2A -> 12B = 0.961619 ------------------------------------------------------------- Excitation n. 19: 32.584160 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 7B = 0.995868 ------------------------------------------------------------- Excitation n. 20: 32.584160 eV f = 0.0000 = 1.0000 ------------------------------------------------------------- 1A -> 8B = -0.995868 Thomas-Reiche-Kuhn sum rule = 0.000000 ------------------------------------------------------------------------------- Tr@BSE@UG0W0 correlation energy (spin-conserved) = 0.0000000000 Tr@BSE@UG0W0 correlation energy (spin-flip) = -0.0000000000 Tr@BSE@UG0W0 correlation energy = -0.0000000000 Tr@BSE@UG0W0 total energy = -0.8053058122 ------------------------------------------------------------------------------- Total CPU time for G0W0 = 0.469 seconds Total CPU time for QuAcK = 18.549 seconds